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Molecule
3-Bromobiphenyl
CAS: 2113-57-7 · C12H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2113-57-7
- Molecular Formula
- C12H9Br
- Molecular Mass
- 233.11 g/mol
Identifiers
CAS Registry Number
2113-57-7
SMILES
Brc1cccc(-c2ccccc2)c1
InChI Key
USYQKCQEVBFJRP-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-Bromobiphenyl Synonym
- PBB 2 Synonym
- 1,1′-Biphenyl, 3-bromo- Synonym
- Biphenyl, 3-bromo- Synonym
- 3-Bromo-1,1′-biphenyl Synonym
- 3-Bromobiphenyl Synonym
- m-Bromobiphenyl Synonym
- 3-Xenyl bromide Synonym
- [1,1′-Biphenyl]-3-yl bromide Synonym
- 1-Bromo-3-phenylbenzene Synonym
- NSC 407775 Synonym
- 3-Biphenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.11 g/mol | CAS Common Chemistry |
| 233.108 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.410 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=USYQKCQEVBFJRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 3-Bromobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.116100000000002 | RDKit |
| 4.1161 | RDKit | |
| Molar Refractivity | 59.578000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 233.11 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9Br.
